2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H11F3O2 — CID 22023936

IUPAC2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C10H11F3O2/c11-10(12,13)5-15-9(14)8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2
InChIKeyJCEBJANJSMTYJD-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.30
Rot. Bonds2

About 2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 22023936) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID22023936
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(F)(F)F)C1CC2C=CC1C2
InChIInChI=1S/C10H11F3O2/c11-10(12,13)5-15-9(14)8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2
InChIKeyJCEBJANJSMTYJD-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester
CID 15607334
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
3a,4,7,7a-Tetrahydro-4,7-methano-2-benzofuran-1(3H)-one
CID 262983
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-formyl-, ethyl ester
CID 112213
Diethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 250483
2,2,2-trifluoroethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11218275
2-(Trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 14806086

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 22023936) is 2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCC(F)(F)F)C1CC2C=CC1C2.
What is the InChIKey of 2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JCEBJANJSMTYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2/c11-10(12,13)5-15-9(14)8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2.
What are the key properties of 2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 220.19 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 22023936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).